Carbon group nanofluids can further improve the friction-reducing and anti-wear properties of minimum quantity lubrication (MQL). However, the formation mechanism of lubrication films generated by carbon group nanofluids on MQL grinding interfaces is not fully revealed due to lack of sufficient evidence. Here, molecular dynamic simulations for the abrasive grain/workpiece interface were conducted under nanofluid MQL, MQL, and dry grinding conditions. Three kinds of carbon group nanoparticles, i.e., nanodiamond (ND), carbon nanotube (CNT), and graphene nanosheet (GN), were taken as representative specimens. The [BMIM]BF₄ ionic liquid was used as base fluid. The materials used as workpiece and abrasive grain were the single-crystal Ni–Fe–Cr series of Ni-based alloy and single-crystal cubic boron nitride (CBN), respectively. Tangential grinding force was used to evaluate the lubrication performance under the grinding conditions. The abrasive grain/workpiece contact states under the different grinding conditions were compared to reveal the formation mechanism of the lubrication film. Investigations showed the formation of a boundary lubrication film on the abrasive grain/workpiece interface under the MQL condition, with the ionic liquid molecules absorbing in the groove-like fractures on the grain wear’s flat face. The boundary lubrication film underwent a friction-reducing effect by reducing the abrasive grain/workpiece contact area. Under the nanofluid MQL condition, the carbon group nanoparticles further enhanced the tribological performance of the MQL technique that had benefited from their corresponding tribological behaviors on the abrasive grain/workpiece interface. The behaviors involved the rolling effect of ND, the rolling and sliding effects of CNT, and the interlayer shear effect of GN. Compared with the findings under the MQL condition, the tangential grinding forces could be further reduced by 8.5%, 12.0%, and 14.1% under the diamond, CNT, and graphene nanofluid MQL conditions, respectively.