While holding significant potential to reduce cooling energy requirements in buildings, the incorporation of phase-change materials in building envelopes requires information regarding their diurnal and seasonal behaviour through high-fidelity simulations. However, utilizing short-term simulations and experimentation using state-of-the-art models for such a complex configuration does not accurately represent the true heat transfer dynamics of the building. To address this lacuna, we present a physics-based, low computational cost, experimentally and numerically validated resistance–capacitance (RC) model specifically tailored for PCM-encapsulated structures, designed for long-term simulations. The validation of this model is conducted through in-house experiments. Additionally, we support the credibility of our RC model by subjecting it to validation through 3D numerical simulations, emphasizing its precision and reliability. Then, we use the validated model to optimize the thermal properties of concrete roofs in hot and dry climates, taking a specific instance of a city in Western India for various geometric configurations as an illustrative example. We find that a PCM with a phase change temperature between 37 and 42 °C can reduce the peak ceiling temperature by up to 10 °C and the peak energy ingress by a factor of 2 or more, in a typical roof element subjected to the prevailing climatic conditions during peak summer. This shows the time constant of the modified roof is effective in delaying and damping the imposed solar insolation. We make specific recommendations on the selection and geometry optimization of PCM-incorporated roof elements.