Rubber damping materials are widely used in electronics, electrical and other fields because of their unique viscoelasticity. How to prepare high-damping materials and prevent small molecule migration has attracted much attention. Antioxidant 4010NA was successfully grafted onto graphene oxide (GO) to prepare an anti-migration antioxidant (GO-4010NA). A combined molecular dynamics (MD) simulation and experimental study is presented to investigate the effects of small molecules 4010NA, GO, and GO-4010NA on the compatibility and damping properties of nitrile-butadiene rubber (NBR) composites. Differential scanning calorimetry (DSC) results showed that both 4010NA and GO-4010NA had good compatibility with the NBR matrix, and the T_g of GO-4010NA/NBR composite was improved. Dynamic mechanical analysis (DMA) data showed that the addition of GO-4010NA increased the damping performance of NBR than that of the addition of 4010NA. Molecular dynamics (MD) simulation results show GO-4010NA/NBR composites have the smallest free volume fraction (FFV) and the largest binding energy. GO-4010NA has a strong interaction with NBR due to the forming of hydrogen bonds (H-bonds). Grafting 4010NA onto GO not only inhibits the migration of 4010NA but also improves the damping property of NBR matrixes. This study provides new insights into GO grafted small molecules and the design of high-damping composites.