To explore the aging mechanism and performance of antioxidants N-（1，3-dimethyl）butyl-N"-phenyl-p-phenylenediamine（4020）， N-isopropyl-N"-phenyl-p-phenylenediamine （4010NA）， N-phenyl-2-naphthylamine （D） in hydroxyl-terminated polybutadiene polyurethane （HTPB-TDI） system， quantum mechanics （QM） simulation， molecular dynamics （MD） simulation， monte carlo （MC） simulation were used to calculate the dissociation free energy， diffusion coefficient， solubility parameter and permeability coefficient of the HTPB-TDI system and each component. Results show that the order of the bond dissociation free energy of the three antioxidants is ΔG_D>ΔG_4010NA>ΔG₄₀₂₀， and they are all less than the minimum free energy of dissociation of HTPB-TDI （345.63 kJ·mol^-1）， indicating that the three antioxidants can preferentially react with the active free radicals in HTPB-TDI and slow down the progress of the free radical chain reaction in HTPB-TDI. The difference of diffusion coefficient and solubility parameter between antioxidant 4020 and HTPB-TDI is the smallest， which shows that antioxidant 4020 has poor diffusion ability and good compatibility with HTPB-TDI， so it can exist in HTPB-TDI stably and uniformly； The order of the permeability coefficient of oxygen in the three kinds of hydroxyl-terminated polybutadiene polyurethane antioxidant systems is P_HTPB-TDI/D＞P_{HTPB-TDI/4010NA}＞P_{HTPB-TDI/4020}， which manifests that D has the worst oxygen barrier ability. According to the chemical reaction difficulty， mobility， compatibility and oxygen permeability of the three kinds of antioxidants， the order of antiaging properties of the three kinds of antioxidants is 4020>4010NA>D.