A comparative study was conducted to determine the effects of fullerene on the thermo-mechanical properties of Araldite LY 5052/Aradur HY 5052 cross-linked resin epoxy by molecular dynamics simulations. Different from ordinary epoxy resins, Araldite LY 5052/Aradur HY 5052 cross-linked resin epoxy is composed of four compounds that provide different thermal and mechanical properties. The thermo-mechanical properties of three different Araldite LY 5052/Aradur HY 5052 cross-linked resin epoxies, of which one has no fullerene and two have weight fractions of 8.64% (LY/HY/C60 (1) epoxy system) and 15.9% (LY/HY/C60 (2) epoxy system), were comparatively studied. Simulation results indicated that the glass transition temperature (T-g) has slight variations for different fullerene-containing epoxy systems and that the coefficients of thermal expansions decrease by adding fullerene to the resin epoxy system. Furthermore, mechanical properties such as Young's, bulk, and shear moduli, as well as Poisson's ratio and density, show considerable improvements after the addition of fullerene to the epoxy systems. The best mechanical properties were obtained for the weight fractions of 8.64%; this result was in agreement with the experimental results. For example, the Young's modulus of the LY/HY epoxy system increases by 19.5% and 7.5% in the LY/HY/C60 (1) epoxy system and LY/HY/C60 (2) epoxy system, respectively. The evolution of the local structures of the different fullerene-containing epoxy systems were also investigated by studying the radial distribution functions. (C) 2016 Elsevier Ltd. All rights reserved.