The aim of this work was to investigate the possibility of using cucurbit[7]uril (CB[7]) as a molecular ”container” for targeted delivery of the antioxidant quercetin to a given area of the body, organ or cell. Based on the density functional theory with the PBE0 functional and the Alrich Def2-TZVP atomic basis set for all atoms, the structures of the inclusion compound and adduct based on quercetin and CB[7] were obtained in this work. It is shown that for the correct calculation of the thermodynamic parameters of the reactions of adduct and inclusion compound formation, it is necessary to carry out calculations in a combined molecular-continuum model for taking into account the solvent effect. The formation of supramolecular compounds occurs due to many weak bonds, among which dispersion interactions play a significant role. Therefore, in the work, dispersion interactions were taken into account within the semi-empirical D4 Grimme model. The obtained results convincingly demonstrate the thermodynamic possibility of an adduct formation in aqueous solution, whereas the process of inclusion compound formation under standard conditions is practically in a state of chemical equilibrium.