The objective of this study was to assess and compare the internal adaptation of various pulp-capping materials, namely TheraCal, Biodentine, and mineral trioxide aggregate (MTA), on the dentin of permanent teeth through the utilization of micro-computed tomography (MCT) and optical coherence tomography (OCT). Thirty permanent molars were divided into three groups using a random process: group A (TheraCal), group B (Biodentine), and group C (MTA, which served as the control group). On the buccal surface of each tooth, a class V cavity of a standardized cylindrical shape was prepared. Subsequently, the respective pulp-capping material was applied to the cavity based on the assigned group, followed by restoration with composite resin. Based on the MCT results, it was observed that group A had a considerably larger gap volume in comparison to groups B and C (p < 0.001). There was no significant difference in gap volume between groups B and C. Regarding the OCT findings, group A displayed a substantially higher level of light reflection than groups B and C (p < 0.001). Group C exhibited a significantly lower level of light reflection in comparison to group B (p < 0.001). Biodentine and MTA revealed similar outcomes in terms of how well they adhered to the dentinal surface in permanent teeth. Both materials exhibited superior performance in comparison to TheraCal. The utilization of OCT in clinical practice could be advantageous as it enables dentists to monitor and evaluate restorations during post-treatment follow-up. It is imperative to intensify efforts aimed at making OCT equipment more accessible and applicable, overcoming its current limitations, and allowing for its widespread utilization in clinical practice.