The paper presents a method for calculating the interaction of adsorbed hydrogen atoms with the surface of fullerenes. The interaction of hydrogen atoms with a fullerene molecule was considered using the quantum mechanical methods HF and DFT (B3LYP) in the bases STO-3G, 6-31G and 6-311G. It is shown that using modern high-performance computing complex allows not only to consider the nanostructures, but also to study the interatomic and intermolecular interactions on their surface. The theoretical model of deformation the fullerene molecule by hydrogenation with eighteen hydrogen atoms coincides with the results obtained experimentally.