This work aims to investigate the thermo-oxidative aging and damping performances of hindered phenol filled nitrile butadiene rubber (NBR) organic hybrids by monitoring the changes in the static/dynamic mechanical properties and chemical structure under the influence of temperature. Compared with the unmodified NBR composite, hindered phenol presents remarkable effects on enhancing the thermo-oxidative stability and damping capacity of NBR materials. By combining experiment and molecular simulation results, the incorporation of polar hindered phenol improves the oxygen barrier ability of NBR composites, and its addition enhances the intermolecular interaction of these hybrids. Hindered phenol has a priority to terminate peroxy radicals due to its low chemical reaction energy. Moreover, we introduce thermodynamic analysis of hydrogen bond dissociation reaction (HBDR). The high enthalpy and low reaction equilibrium constant expected to help us understand the relationship between microst system and to provide new insights into the development of high of HBDR result in excellent damping performance. This study is ructures and properties for an organic-molecule-filled polymer thermo-oxidative resistance and damping materials.