As a positive displacement dynamic drill tool widely used in underground, it is of great significance to improve the wear resistance of the stator rubber of the screw drill tool. Graphene (GE), as a two-dimensional layered material, has the potential application value in enhancing wear resistance in stator rubber. However, due to the two-dimensional structure of graphene, it is easy to agglomerate. In this work, through the combination of molecular dynamics simulation and experiment, the composite material obtained by mixing GE and NBR after 5 kinds of modifiers was studied. In terms of molecular dynamics simulation, five kinds of GE molecular models under different graft modification were constructed. Through molecular dynamics simulation, it was found that KH570 had the highest binding energy with GE, and KH570@GE/NBR was more stable. In terms of experiments, GE was modified by five grafting modification schemes and blended with NBR to obtain GE/NBR composites under different grafting schemes. A series of microscopic characterization and mechanical properties tests were carried out. The test results showed that the mechanical properties of GE and NBR mixed rubber treated with KH570 were the best, and the wear of Akron was the lowest. This work provides a new research idea for the application of graphene in improving the wear resistance of rubber.