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The poor water solubility of prednisolone (PD) can be improved by forming inclusion complexes with β-cyclodextrin (β-CD). Here, the PD/β-CD complex with a 1:2 molar ratio was successfully prepared by the saturated solution method, and its single-crystal structure was determined for the first time. The interactions between the host and guest molecules were investigated by quantum chemical methods. The thermodynamic phase diagram of PD/β-CD was established by using the static equilibrium method. The effects of the temperature and solvent composition on the preparation process of PD/β-CD were further studied. Molecular dynamics simulations were conducted to probe the formation mechanism of PD/β-CD, thereby verifying the phase region. In addition, hydrogen bonding facilitated the inclusion of the PD molecule within the CD dimer. van der Waals forces played a crucial role in the PD/β-CD formation …