In the background of energy shortage and climate change, transcritical CO2 heat pump(HTP) technology has attracted lots of attention because of its energy-saving and environmentally friendly advantages. In this research, an experimentally verified simulation model of transcritical CO2 HTP is established to investigate multi-factor coupling optimization of heat recovery effectiveness(ηIHX). First, the coupling optimization mechanism of ηIHX and discharge pressure(pdis) is analyzed. Moreover, this research explores the influence of ηIHX on heating capacity, power consumption, discharge temperature(tdis), and internal heat exchanger(IHX) cost, and further proposes a comprehensive heat recovery index to optimize the above factors. Based on this index the optimal heat recovery effectiveness(ηIHX,opt) for each operating condition is obtained. Also, a failure boundary for the coupling optimization of the ηIHX is also indicated. In addition, the optimal discharge pressure(pdis,opt) prediction correlation for different ηIHXs is proposed, which can be used for heat recovery effectiveness collaborative optimization control. Finally, a general method for evaluating IHX is provided. Taking Xi'an as an example, the optimal heat recovery area(AIHX,opt) of this HTP system is 0.42m2, with which the optimized HTP system operates safely at extreme operating conditions, resulting in an annual lucre of 1,211 CNY.